Materials Data on Bi2(PO4)3 by Materials Project

Abstract

Bi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Bi–O bond lengths are 2.17 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Bi–O bond lengths. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom.